Detailed information for compound 222855

Basic information

Technical information
  • TDR Targets ID: 222855
  • Name: 4-amino-1-[(2S,5R)-5-(hydroxymethyl)thiolan-2 -yl]pyrimidin-2-one
  • MW: 227.283 | Formula: C9H13N3O2S
  • H donors: 2 H acceptors: 2 LogP: -0.43 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](S1)CO
  • InChi: 1S/C9H13N3O2S/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m1/s1
  • InChiKey: LAQKYFKORDKGFD-SVRRBLITSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-amino-1-[(2S,5R)-5-(hydroxymethyl)tetrahydrothiophen-2-yl]pyrimidin-2-one
  • 4-amino-1-[(2S,5R)-5-(hydroxymethyl)-2-tetrahydrothiophenyl]-2-pyrimidinone
  • 4-azanyl-1-[(2S,5R)-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
  • 4-amino-1-[(2S,5R)-5-methyloltetrahydrothiophen-2-yl]pyrimidin-2-one
  • .beta.-L-2',3'-Dideoxy-4'-thiocytidine
  • .beta.-L-ddSC
  • AIDS-032687
  • AIDS032687
  • L-ddC, thiophene analog

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0063 0.086 0.0487
Trypanosoma brucei cdc2-related kinase 1 0.0065 0.0909 0.2015
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0973 0.0604
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0072 0.1083 0.0191
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Echinococcus multilocularis cyclin dependent kinase 0.0065 0.0909 0.0538
Echinococcus granulosus dual specificity 0.0067 0.0973 0.0604
Giardia lamblia NADH oxidase lateral transfer candidate 0.0072 0.1083 0.9868
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Trypanosoma cruzi trypanothione reductase, putative 0.0072 0.1083 0.0719
Onchocerca volvulus 0.0059 0.0763 0.0385
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0065 0.0909 0.0538
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Loa Loa (eye worm) hypothetical protein 0.009 0.1554 0.1209
Plasmodium vivax glycogen synthase kinase 3, putative 0.0072 0.1092 0.0202
Giardia lamblia Kinase, CMGC CDK 0.0065 0.0909 0.7381
Echinococcus granulosus cyclin dependent kinase 0.0065 0.0909 0.0538
Trypanosoma brucei protein kinase, putative 0.0072 0.1092 0.2422
Entamoeba histolytica protein kinase, putative 0.0072 0.1092 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0072 0.1092 0.0728
Loa Loa (eye worm) hypothetical protein 0.0059 0.0763 0.0385
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0067 0.0973 0.2157
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Brugia malayi intracellular kinase 0.0072 0.1092 0.0728
Plasmodium falciparum glycogen synthase kinase 3 0.0072 0.1092 0.0202
Giardia lamblia Kinase, CMGC GSK 0.0072 0.1092 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0072 0.1092 0.0728
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0072 0.1083 0.0719
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0072 0.1092 0.0202
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Schistosoma mansoni hypothetical protein 0.0423 1 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0072 0.1083 0.0191
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0423 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0072 0.1083 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0072 0.1083 0.0719
Plasmodium falciparum cysteine repeat modular protein 1 0.0423 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0188 0.4046 0.3802
Brugia malayi Trypsin family protein 0.0059 0.0763 0.0385
Giardia lamblia Kinase, CMGC CDK 0.0065 0.0909 0.7381
Brugia malayi Trypsin family protein 0.0059 0.0763 0.0385
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Entamoeba histolytica cell division protein kinase 2, putative 0.0065 0.0909 0.7381
Echinococcus granulosus glycoprotein Antigen 5 0.0059 0.0763 0.0385
Leishmania major trypanothione reductase 0.0207 0.451 0.4286
Brugia malayi Thioredoxin reductase 0.0207 0.451 0.4286
Loa Loa (eye worm) trypsin family protein 0.0059 0.0763 0.0385
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0072 0.1083 0.0191
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0909 0.7381
Trichomonas vaginalis glutathione reductase, putative 0.0072 0.1083 0.9868
Echinococcus multilocularis transmembrane protease serine 3 0.0059 0.0763 0.0385
Trypanosoma cruzi cdc2-related kinase 1 0.0065 0.0909 0.0538
Loa Loa (eye worm) thioredoxin reductase 0.0207 0.451 0.4286
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0053 0.0601 0.0217
Onchocerca volvulus 0.0059 0.0763 0.0385
Entamoeba histolytica cell division protein kinase 2, putative 0.0065 0.0909 0.7381
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0072 0.1083 0.2401
Echinococcus granulosus thioredoxin glutathione reductase 0.0207 0.451 0.4286
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0067 0.0973 0.0604
Loa Loa (eye worm) hypothetical protein 0.0059 0.0763 0.0385
Onchocerca volvulus 0.0423 1 1
Echinococcus multilocularis protein kinase shaggy 0.0072 0.1092 0.0728
Plasmodium falciparum thioredoxin reductase 0.0072 0.1083 0.0191
Treponema pallidum NADH oxidase 0.0072 0.1083 0.5
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0072 0.1092 0.0728
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Plasmodium falciparum glutathione reductase 0.0207 0.451 0.3961
Entamoeba histolytica protein kinase domain containing protein 0.0072 0.1092 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0763 0.0385
Plasmodium falciparum glutathione reductase 0.0072 0.1083 0.0191
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0072 0.1083 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0059 0.0763 0.0385
Leishmania major hypothetical protein, conserved 0.0423 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0072 0.1083 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0059 0.0763 0.0385
Plasmodium vivax glutathione reductase, putative 0.0207 0.451 0.3961
Entamoeba histolytica protein kinase, putative 0.0067 0.0973 0.8293
Brugia malayi Protein kinase domain containing protein 0.0065 0.0909 0.0538
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0072 0.1083 0.0719
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0059 0.0763 0.0385
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0072 0.1083 0.0719
Trypanosoma brucei cdc2-related kinase 3 0.0065 0.0909 0.2015
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0072 0.1083 1
Onchocerca volvulus 0.0072 0.1092 0.0728
Brugia malayi hypothetical protein 0.0059 0.0763 0.0385
Toxoplasma gondii thioredoxin reductase 0.0207 0.451 0.3961
Plasmodium falciparum thioredoxin reductase 0.0207 0.451 0.3961
Loa Loa (eye worm) hypothetical protein 0.0059 0.0763 0.0385
Echinococcus multilocularis dual specificity 0.0067 0.0973 0.0604
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0909 0.7381
Echinococcus granulosus Mastin 0.0059 0.0763 0.0385
Entamoeba histolytica protein kinase domain containing protein 0.0072 0.1092 1
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0188 0.4046 0.3802
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Trypanosoma cruzi cdc2-related kinase 1 0.0065 0.0909 0.0538
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0065 0.0909 0.0538
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0065 0.0909 0.0538
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0072 0.1092 0.0728
Entamoeba histolytica protein kinase domain containing protein 0.0067 0.0973 0.8293
Echinococcus multilocularis cyclin dependent kinase 1 0.0065 0.0909 0.0538
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0909 0.0538
Loa Loa (eye worm) glutathione reductase 0.0207 0.451 0.4286
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0072 0.1083 0.0191
Echinococcus multilocularis cyclin dependent kinase 5 0.0065 0.0909 0.0538
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0065 0.0909 0.0538
Toxoplasma gondii kringle domain-containing protein 0.0423 1 1
Trypanosoma brucei mitotic cyclin 6 0.0044 0.0392 0.087
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Brugia malayi Protein kinase domain containing protein 0.0067 0.0973 0.0604
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0207 0.451 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0072 0.1083 0.0719
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Schistosoma mansoni hypothetical protein 0.0059 0.0763 0.0385
Loa Loa (eye worm) hypothetical protein 0.009 0.1554 0.1209
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0909 0.7381
Loa Loa (eye worm) hypothetical protein 0.0059 0.0763 0.0385
Brugia malayi Trypsin family protein 0.0059 0.0763 0.0385
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Echinococcus multilocularis cyclin dependent kinase 1 0.0065 0.0909 0.0538
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0067 0.0973 0.0604
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0072 0.1083 0.2401
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0072 0.1083 0.0719
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0072 0.1092 0.0728
Trypanosoma cruzi cdc2-related kinase 3 0.0065 0.0909 0.0538
Brugia malayi cell division control protein 2 homolog 0.0065 0.0909 0.0538
Trypanosoma cruzi cdc2-related kinase 3 0.0065 0.0909 0.0538
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0072 0.1083 0.2401
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Toxoplasma gondii NADPH-glutathione reductase 0.0072 0.1083 0.0191
Echinococcus multilocularis enteropeptidase 0.0059 0.0763 0.0385
Trypanosoma brucei RNA helicase, putative 0.01 0.1804 0.4
Loa Loa (eye worm) hypothetical protein 0.0065 0.0924 0.0553
Brugia malayi Kringle domain containing protein 0.0423 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0423 1 1
Brugia malayi hypothetical protein 0.009 0.1554 0.1209
Echinococcus multilocularis thioredoxin glutathione reductase 0.0207 0.451 0.4286
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0067 0.0973 0.0604
Loa Loa (eye worm) hypothetical protein 0.0188 0.4046 0.3802
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0909 0.0538
Brugia malayi Trypsin family protein 0.0059 0.0763 0.0385
Loa Loa (eye worm) hypothetical protein 0.0065 0.0924 0.0553
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0065 0.0909 0.0538
Echinococcus granulosus cyclin dependent kinase 1 0.0065 0.0909 0.0538
Echinococcus granulosus protein kinase shaggy 0.0072 0.1092 0.0728
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0072 0.1083 0.2401
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0072 0.1092 0.0728
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0072 0.1083 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0059 0.0763 0.0385
Onchocerca volvulus 0.0059 0.0763 0.0385
Echinococcus granulosus transmembrane protease serine 3 0.0059 0.0763 0.0385
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Plasmodium vivax thioredoxin reductase, putative 0.0207 0.451 0.3961
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Giardia lamblia Kinase, CMGC GSK 0.0072 0.1092 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Echinococcus multilocularis glycoprotein Antigen 5 0.0059 0.0763 0.0385
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0059 0.0763 0.0385
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0065 0.0909 0.0538
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Echinococcus granulosus tissue type plasminogen activator 0.0423 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0072 0.1083 0.0191
Trichomonas vaginalis mercuric reductase, putative 0.0072 0.1083 0.9868
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0072 0.1083 0.0719
Entamoeba histolytica hypothetical protein 0.0067 0.0973 0.8293
Loa Loa (eye worm) hypothetical protein 0.0059 0.0763 0.0385
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0072 0.1092 0.0728
Onchocerca volvulus 0.0059 0.0763 0.0385
Entamoeba histolytica protein kinase, putative 0.0067 0.0973 0.8293
Loa Loa (eye worm) TK/ROR protein kinase 0.0423 1 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0188 0.4046 0.3802
Onchocerca volvulus 0.0059 0.0763 0.0385
Trypanosoma cruzi trypanothione reductase, putative 0.0207 0.451 0.4286
Schistosoma mansoni cercarial elastase (S01 family) 0.0059 0.0763 0.0385
Trypanosoma brucei trypanothione reductase 0.0207 0.451 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0763 0.0385
Echinococcus granulosus cyclin dependent kinase 5 0.0065 0.0909 0.0538
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0072 0.1083 0.0719
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0072 0.1083 0.0719
Trypanosoma cruzi hypothetical protein, conserved 0.0423 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0053 0.0601 0.0217
Trichomonas vaginalis CMGC family protein kinase 0.0072 0.1092 1
Trichomonas vaginalis CMGC family protein kinase 0.0072 0.1092 1
Brugia malayi glutathione reductase 0.0207 0.451 0.4286
Brugia malayi Trypsin-like protease protein 5 0.0059 0.0763 0.0385
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Schistosoma mansoni hypothetical protein 0.0059 0.0763 0.0385
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0067 0.0973 0.0604
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0072 0.1083 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0072 0.1083 0.5
Schistosoma mansoni hypothetical protein 0.01 0.1804 0.1469
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0059 0.0763 0.0385
Onchocerca volvulus 0.0059 0.0763 0.0385
Echinococcus multilocularis Mastin 0.0059 0.0763 0.0385
Echinococcus granulosus enteropeptidase 0.0059 0.0763 0.0385

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 11 uM Cytotoxic concentration against HIV-1 infected Jurkat cell lines ChEMBL. 7837220
CC50 (functional) = 11 uM Cytotoxic concentration against HIV-1 infected Jurkat cell lines ChEMBL. 7837220
CC50 (functional) = 22 uM Cytotoxic concentration against HIV-1 infected U937 cell lines ChEMBL. 7837220
CC50 (functional) = 22 uM Cytotoxic concentration against HIV-1 infected U937 cell lines ChEMBL. 7837220
CC50 (functional) = 103 uM Cytotoxic concentration against HIV-1 infected CEM cell lines ChEMBL. 7837220
CC50 (functional) = 103 uM Cytotoxic concentration against HIV-1 infected CEM cell lines ChEMBL. 7837220
CC50 (functional) = 105 uM Drug concentration which inhibits 50% of growth of cord blood mononuclear cells (CBMCs) ChEMBL. 7837220
CC50 (functional) > 500 uM Cytotoxic concentration against HIV-1 infected MT-4 cell lines ChEMBL. 7837220
CC50 (functional) > 500 uM Cytotoxic concentration against HIV-1 infected H9 cell lines ChEMBL. 7837220
CC50 (functional) > 500 uM Cytotoxic concentration against HIV-1 infected MT-4 cell lines ChEMBL. 7837220
CC50 (functional) > 500 uM Cytotoxic concentration against HIV-1 infected H9 cell lines ChEMBL. 7837220
IC50 (functional) = 0.08 uM Inhibitory concentration against HIV-1 infected H9 cell lines ChEMBL. 7837220
IC50 (functional) = 0.08 uM Inhibitory concentration against HIV-1 infected H9 cell lines ChEMBL. 7837220
IC50 (functional) = 0.287 uM Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells. ChEMBL. 7837220
IC50 (functional) = 0.287 uM Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells. ChEMBL. 7837220
IC50 (functional) = 0.3 uM Inhibitory concentration against HIV-1 infected U937 cell lines ChEMBL. 7837220
IC50 (functional) = 0.3 uM Inhibitory concentration against HIV-1 infected U937 cell lines ChEMBL. 7837220
IC50 (functional) = 0.4 uM Cytotoxic concentration against HIV-1 infected CEM cell lines ChEMBL. 7837220
IC50 (functional) = 0.4 uM Cytotoxic concentration against HIV-1 infected CEM cell lines ChEMBL. 7837220
IC50 (functional) = 0.9 uM Inhibitory concentration against HIV-1 infected MT-4 cell lines ChEMBL. 7837220
IC50 (functional) = 0.9 uM Inhibitory concentration against HIV-1 infected MT-4 cell lines ChEMBL. 7837220
IC50 (functional) = 1.8 uM Inhibitory concentration against HIV-1 infected Jurkat cell lines ChEMBL. 7837220
IC50 (functional) = 1.8 uM Inhibitory concentration against HIV-1 infected Jurkat cell lines ChEMBL. 7837220
SI (functional) = 6 Selectivity index of the compound as the ratio of CC50 to that of IC50 value against Jurkat cells. ChEMBL. 7837220
SI (functional) = 73 Selectivity index of the compound as the ratio of CC50 to that of IC50 value against U937 cells. ChEMBL. 7837220
SI (functional) = 257 Selectivity index of the compound as the ratio of CC50 to that of IC50 value against CEM cells. ChEMBL. 7837220
SI (functional) = 365 Selectivity index of the compound as the ratio of CC50 to that of IC50 value. ChEMBL. 7837220
SI (functional) > 555 Selectivity index of the compound as the ratio of CC50 to that of IC50 value against MT-4 cells. ChEMBL. 7837220
SI (functional) > 6666 Selectivity index of the compound as the ratio of CC50 to that of IC50 value against H9 cells. ChEMBL. 7837220

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7837220

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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